NP-MRD: Showing NP-Card for [3-({[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (NP0300538)

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Record Information

Version

2.0

Created at

2022-09-10 12:58:57 UTC

Updated at

2022-09-10 12:58:57 UTC

NP-MRD ID

NP0300538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3-({[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Description

[3-({[4,5-Dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. [3-({[4,5-Dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191515362D          

 67 72  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 65 66  1  0  0  0  0
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 12 67  1  0  0  0  0
 57 67  1  0  0  0  0
M  END

     RDKit          3D

121126  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004191515362D          

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M  END
> <DATABASE_ID>
NP0300538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1C(COC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(OC)=C(O)C(OC)=C2)C(COC(=O)C2=CC(OC)=C(O)C(OC)=C2)CC2=CC(OC)=C(O)C(OC)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C46H54O21/c1-56-26-11-21(12-27(57-2)36(26)48)34-25(19-65-46-43(41(53)39(51)33(17-47)66-46)67-45(55)23-15-30(60-5)38(50)31(16-23)61-6)24(9-20-10-32(62-7)40(52)42(63-8)35(20)34)18-64-44(54)22-13-28(58-3)37(49)29(14-22)59-4/h10-16,24-25,33-34,39,41,43,46-53H,9,17-19H2,1-8H3

> <INCHI_KEY>
IJMHQVJGUDNULH-UHFFFAOYSA-N

> <FORMULA>
C46H54O21

> <MOLECULAR_WEIGHT>
942.917

> <EXACT_MASS>
942.315758759

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
94.05988150235147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-({7-hydroxy-3-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl}methoxy)-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.4470441499999964

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.616646970204982

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.085987627521579

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084058889402

> <JCHEM_POLAR_SURFACE_AREA>
286.51

> <JCHEM_REFRACTIVITY>
232.6709

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-({7-hydroxy-3-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl}methoxy)-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.498   3.989   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.498   5.529   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   67                                                  
CONECT   13   12   14   40                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   29                                                       
CONECT   40   13   41   56                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   55                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   45                                                       
CONECT   56   40   57                                                       
CONECT   57   56   58   67                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   67                                                  
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   64   12   57                                                  
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

View in JSmol

Synonyms

Value	Source
[3-({[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoic acid	Generator

Chemical Formula

C₄₆H₅₄O₂₁

Average Mass

942.9170 Da

Monoisotopic Mass

942.31576 Da

IUPAC Name

4,5-dihydroxy-2-({7-hydroxy-3-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl}methoxy)-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1C(COC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(OC)=C(O)C(OC)=C2)C(COC(=O)C2=CC(OC)=C(O)C(OC)=C2)CC2=CC(OC)=C(O)C(OC)=C12

InChI Identifier

InChI=1S/C46H54O21/c1-56-26-11-21(12-27(57-2)36(26)48)34-25(19-65-46-43(41(53)39(51)33(17-47)66-46)67-45(55)23-15-30(60-5)38(50)31(16-23)61-6)24(9-20-10-32(62-7)40(52)42(63-8)35(20)34)18-64-44(54)22-13-28(58-3)37(49)29(14-22)59-4/h10-16,24-25,33-34,39,41,43,46-53H,9,17-19H2,1-8H3

InChI Key

IJMHQVJGUDNULH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Benzaldehyde
Benzoyl
Phenol ether
Aryl-aldehyde
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Carboxylic acid ester
1,2-diol
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.39	ALOGPS
logP	3.45	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	286.51 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	232.67 m³·mol⁻¹	ChemAxon
Polarizability	94.06 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72832715

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3-({[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (NP0300538)

MOL for NP0300538 ([3-({[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D MOL for NP0300538 ([3-({[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D SDF for NP0300538 ([3-({[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D-SDF for NP0300538 ([3-({[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

PDB for NP0300538 ([3-({[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D PDB for NP0300538 ([3-({[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

SMILES for NP0300538 ([3-({[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

INCHI for NP0300538 ([3-({[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

Structure for NP0300538 ([3-({[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D Structure for NP0300538 ([3-({[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)